1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

C22H23F3N2O2 — CID 86949730

IUPAC1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCc2c(O)cccc21)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)21(11-12-27(14-21)13-15-5-2-1-3-6-15)20(29)26-18-10-9-17-16(18)7-4-8-19(17)28/h1-8,18,28H,9-14H2,(H,26,29)
InChIKeyXNIFPAWFZHTFDO-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.95
Rot. Bonds4

About 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide

1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 86949730) has the molecular formula C22H23F3N2O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID86949730
Molecular FormulaC22H23F3N2O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESO=C(NC1CCc2c(O)cccc21)C1(C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C22H23F3N2O2/c23-22(24,25)21(11-12-27(14-21)13-15-5-2-1-3-6-15)20(29)26-18-10-9-17-16(18)7-4-8-19(17)28/h1-8,18,28H,9-14H2,(H,26,29)
InChIKeyXNIFPAWFZHTFDO-UHFFFAOYSA-N
XLogP3.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-N-piperidin-4-yl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 119389165
(4-aminopiperidin-1-yl)-[1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 119375806
(2S)-2-[[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
CID 124693393
2-[[1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346070
1-benzyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120946487
N-(3-aminopropyl)-1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119407848
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(3S)-1-benzyl-3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 124856779
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65061313
1-benzyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 56522219
1-benzyl-N-(2-piperidin-3-ylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119558260
(3S)-1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 52504523
N-[2-[[(1S)-4-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 95146524

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 86949730) is 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is O=C(NC1CCc2c(O)cccc21)C1(C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is XNIFPAWFZHTFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O2/c23-22(24,25)21(11-12-27(14-21)13-15-5-2-1-3-6-15)20(29)26-18-10-9-17-16(18)7-4-8-19(17)28/h1-8,18,28H,9-14H2,(H,26,29).
What are the key properties of 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide?
1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 86949730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).